Ligraminol E
PubChem CID: 56600272
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| Compound Synonyms | Ligraminol E, CHEBI:69667, 4-((2R)-3-hydroxy-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)propyl)-2-methoxyphenol, 4-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenol, CHEMBL1928005, Q27138008 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAGBDLXEDIGWJU-MRXNPFEDSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.411 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.471 |
| Compound Name | Ligraminol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.501054861538462 |
| Inchi | InChI=1S/C20H26O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h5-8,11-12,16,21-23H,3-4,9-10,13H2,1-2H3/t16-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCO)O[C@H](CC2=CC(=C(C=C2)O)OC)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all